(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate

C10H16O4S2 — CID 10858352

IUPAC(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)C(O)c1cccs1
InChIInChI=1S/C10H16O4S2/c1-10(2,7-14-16(3,12)13)9(11)8-5-4-6-15-8/h4-6,9,11H,7H2,1-3H3
InChIKeyIQYOZDZJOLFHCS-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.78
Rot. Bonds5

About (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate

(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate (PubChem CID 10858352) has the molecular formula C10H16O4S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate
PubChem CID10858352
Molecular FormulaC10H16O4S2
Molecular Weight264.37 g/mol
Exact Mass264.05
IUPAC Name(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)C(O)c1cccs1
InChIInChI=1S/C10H16O4S2/c1-10(2,7-14-16(3,12)13)9(11)8-5-4-6-15-8/h4-6,9,11H,7H2,1-3H3
InChIKeyIQYOZDZJOLFHCS-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1-thiophen-2-ylbutan-1-ol
CID 62677118
3-amino-2,2-dimethyl-1-thiophen-2-ylpropan-1-ol
CID 79135544
2-methylsulfonyl-1-thiophen-2-ylpropan-1-ol
CID 104521074
2,2,2-trifluoro-1-thiophen-2-ylethanol
CID 10954147
2-(4-methylsulfonylanilino)-1-thiophen-2-ylethanol
CID 60898378
(2-phenyl-1-thiophen-2-ylethyl) methanesulfonate
CID 90963221
3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
CID 103457313
2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol
CID 116713377
N-[2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]ethyl]methanesulfonamide
CID 60909200
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
2-[(2-methylpropan-2-yl)oxyamino]-1-thiophen-2-ylethanol
CID 82724870
4-methoxy-4-methyl-1-thiophen-2-ylpentan-1-ol
CID 103028394

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate?
The IUPAC name of (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate (CID 10858352) is (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate.
What is the SMILES notation for (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate?
The canonical SMILES for (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate is CC(C)(COS(C)(=O)=O)C(O)c1cccs1.
What is the InChIKey of (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate?
The InChIKey is IQYOZDZJOLFHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S2/c1-10(2,7-14-16(3,12)13)9(11)8-5-4-6-15-8/h4-6,9,11H,7H2,1-3H3.
What are the key properties of (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate?
(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate has a molecular weight of 264.37 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate is sourced from PubChem (CID 10858352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).